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제111회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Coil Library-based Residue-specific Protein Force Fields

2013년 3월 18일 17시 53분 45초
KCS-9 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
목 16시 : 00분
[KCS-ACR joint Symposium] International Frontier Scientists Symposium on "Impact of Chemistry on Biology" hosted by KAST and co-organized by KCS & ACR
저자 및
Yundong Wu
School of Chemical Biology and Biotechnology, Peking University Shenzhen Graduate School, Shenzhen, China, and College of Chemistry, Peking University, Beijing China, China
Simulations of Protein structures and dynamics using protein force fields play an important role in understanding the biological functions of proteins. Despite several decades’ intensive efforts, the development of accurate protein force fields remains as a major challenge. We recently demonstrated that it is important to simultaneously consider the intrinsic backbone conformation and side-chain rotamers of amino acid residues, which can be obtained by statistical analysis of local conformational distributions (φ,ψ,χ1) of a protein coil library.1 We further developed a very efficient method to incorporate these local conformational features into protein force fields by developing amino acid-specific torsional parameters.2-4 We have used such strategies to obtain improved OPLS-AA/C and AMBER/C force fields.5 These force fields can better reproduce experimental NMR J coupling constants of short peptides and full length amyloid-β peptides Aβ40 and Aβ42. They can fold a series of proteins, and even give reasonably good folding transition temperatures of these proteins. The research is supported by the National Natural Science Foundation of China (21133002 and 21203004), and the Shenzhen Peacock Program (KQTD201103).

1. Jiang, F.; Han, W.; Wu, Y.-D. J. Phys. Chem. B. 2010, 114, 5840-5850.
2. Han, W.; Wan, C. K.; Jiang, F. Wu, Y.-D. J. Chem. Theor. Comput. 2010, 6, 3373-3389.
3. Han, W.; Wan, C. K.; Wu, Y.-D. J. Chem. Theor. Comput. 2010, 6, 3390-3402.
4. Wan, C. K.; Han, W.; Wu, Y.-D. J. Chem. Theor. Comput. 2012, 8, 300-313.
5. Jiang, F.;Zhou, C.-Y.; Wu, Y.-D. Phys. Chem. Chem. Phys. 2013, 15, 3413-3428.